Separated reactants -1045.830914 (-37.9) 10.14469/hpc/1760

DOI: 10.14469/hpc/1760 Metadata

Created: 2016-10-11 08:18

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 630KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 29MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 0 chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/1758 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for four amine cycle.

Subject Keywords

KeywordValue
inchi InChI=1S/C2H3O2.2CH5BO2.CH6N.3CH5N/c3*1-2(3)4;4*1-2/h1H3;2*3-4H,1H3;1-2H3;3*2H2,1H3
inchikey Try -H option for more information.
inchikey OWXIDXXHHQYAAV-UHFFFAOYSA-N
inchikey Try -H option for more information.

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